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K

Krishnan Raghavachari

Indiana University

92H指数
489论文数
6.0W被引数
收录论文 192
发表时间
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Ladderanes: Stepping Up as Nonclassical ortho-Substituted Benzene Bioisosteres梯形烷：作为非经典邻位取代苯的生物电子等排体
errJournal of the American Chemical Society
IF15.6
err2026-05-28
err0
PREAI
errSouvik Adak; Verónica Muñoz-Canales; Surya Sekhar Manna; Krishnan Raghavachari; Silvia Ortega-Gutiérrez; Quentin Lefebvre; Christophe Salome; M. Kevin Brown
err分享
err收藏
MIM-ML: Combining Molecular Fragmentation and Machine Learning for Accurate Prediction of NMR Chemical Shifts for Large PeptidesMIM-ML：结合分子碎片化和机器学习对大肽段的NMR化学位移进行准确预测
errThe Journal of Physical Chemistry A
IF2.8
err2026-05-06
err0
PREAI
errSurya Sekhar Manna; Sruthy K. Chandy; Krishnan Raghavachari
err分享
err收藏
Anion Binding by Macrocyclic Receptors: Computational Landscape of 1:1 and 2:1 Stoichiometries大环受体对阴离子的结合：1:1和2:1计量比的计算景观
errJournal of Computational Chemistry
IF4.8
err2025-11-14
err0
errOAAI
errMinwei Che; Amar H. Flood; Krishnan Raghavachari
err分享
err收藏
Evidence of HF Loss in C or C– + C6FxH6–x (1 ≤ x ≤ 5) ReactionsHF损失在C或C– + C6FxH6–x (1 ≤ x ≤ 5)反应中的证据
errThe Journal of Physical Chemistry A
IF2.8
err2025-10-24
err0
PREAI
errConor J. McGee; Kristen Rose McGinnis; Krishnan Raghavachari; Caroline Chick Jarrold
err分享
err收藏
Combining molecular fragmentation and machine learning for accurate prediction of adiabatic ionization potentials结合分子碎片化和机器学习以实现绝热电离势的准确预测
errPURE AND APPLIED CHEMISTRY
IF2
err2025-09-01
err1
PREAI
errSwain, Debashis; Maier, Sarah; Manna, Surya Sekhar; Raghavachari, Krishnan
err分享
err收藏
Electrocatalytic Reduction of CO2 to Formate by Mononuclear Mo-Diimine Complexes Through a Mo-Hydride Intermediate通过钼-双亚胺单核配合物催化CO2还原为甲酸盐的钼-氢化物中间体机理
errChemCatChem
IF3.9
err2025-05-26
err0
PREAI
errMinyang Yin; Scott A. Bowers; Sruthy K. Chandy; Krishnan Raghavachari; Liang-shi Li
err分享
err收藏
Stepping-Stone CBH: Benchmark and Application of a Multilayered Isodesmic-Based Correction Scheme
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-04-17
err0
PREAI
errCollins, Eric M.; Raghavachari, Krishnan
err分享
err收藏
Toward Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-03-26
err6
PREAI
errGupta, Ankur K.; Maier, Sarah; Thapa, Bishnu; Raghavachari, Krishnan
err分享
err收藏
Leveraging DFT and Molecular Fragmentation for Chemically Accurate pK a Prediction Using Machine Learning
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-02-01
err1
PREAI
errSanchez, Alec J.; Maier, Sarah; Raghavachari, Krishnan
err分享
err收藏
Extracting recalcitrant redox data on fluorophores to pair with optical data for predicting small-molecule, ionic isolation lattices
errDIGITAL DISCOVERY
IF5.6
err2024-01-01
err0
errOAAI
errLoveless, Michaela K.; Che, Minwei; Sanchez, Alec J.; Tripathy, Vikrant; Laursen, Bo W.; Pamidighantam, Sudhakar; Raghavachari, Krishnan; Flood, Amar H.
err分享
err收藏
Fragment-based models for dissociation of strong acids in water: Electrostatic embedding minimizes the dependence on the fragmentation schemes
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-09-25
err0
PREAI
errTripathy, Vikrant; Raghavachari, Krishnan
err分享
err收藏
MIM-ML: A Novel Quantum Chemical Fragment-Based Random Forest Model for Accurate Prediction of NMR Chemical Shifts of Nucleic Acids
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-09-13
err3
PREAI
errChandy, Sruthy K.; Raghavachari, Krishnan
err分享
err收藏
EE-ONIOM-CT Method to Efficiently Account for the Missing Interactions in ONIOM: Energies and Analytic Gradients
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-08-15
err0
PREAI
errTripathy, Vikrant; Raghavachari, Krishnan
err分享
err收藏
Selective Electrocatalyzed Reduction of CO2 to Formate by Mononuclear Mo(Diimine)(CO)4 Complexes
errCHEMCATCHEM
IF3.9
err2023-07-13
err2
errOAAI
errYin, Minyang; Chandy, Sruthy K.; Bowers, Scott A.; Raghavachari, Krishnan; Li, Liang-Shi
err分享
err收藏
Approaching Coupled Cluster Accuracy with Density Functional Theory Using the Generalized Connectivity-Based Hierarchy
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-06-20
err4
PREAI
errRaghavachari, Krishnan; Maier, Sarah; Collins, Eric M.; Debnath, Sibali; Sengupta, Arkajyoti
err分享
err收藏
Interpretable Graph-Network-Based Machine Learning Models via Molecular Fragmentation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-05-03
err8
PREAI
errCollins, Eric M.; Raghavachari, Krishnan
err分享
err收藏
Cooperativity in Photofoldamer Chloride Double Helices Turned On with Sequences and Solvents, Around with Guests, and Off with Light
errJOURNAL OF ORGANIC CHEMISTRY
IF3.6
err2023-05-02
err5
PREAI
errLutolli, Alketa; Che, Minwei; Parks, Fred C.; Raghavachari, Krishnan; Flood, Amar H.
err分享
err收藏
Accurate and Cost-Effective NMR Chemical Shift Predictions for Nucleic Acids Using a Molecules-in-Molecules Fragmentation-Based Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-01-11
err10
PREAI
errChandy, Sruthy K.; Raghavachari, Krishnan
err分享
err收藏
Mechanistic Studies of the Electrocatalytic Carbon-Bromine Cleavage and the Hydrogen Atom Incorporation from 1,1,1,3,3,3-Hexaflouroisopropanol
errJOURNAL OF THE ELECTROCHEMICAL SOCIETY
IF3.3
err2022-11-16
err2
errOAAI
errRudman, Kelly K.; Thapa, Bishnu; Tapash, Arifuzzaman; Mubarak, Mohammad S.; Raghavachari, Krishnan; Hosseini, Seyyedamirhossein; Minteer, Shelley D.
err分享
err收藏
Proton-Coupled, Low-Energy Pathway for Electrocatalytic CO2 Reduction at Re(Diimine) Complexes with a Conjugated Pyrazinyl Moiety
errINORGANIC CHEMISTRY
IF4.7
err2022-10-24
err10
PREAI
errChandy, Sruthy K.; Bowers, Scott A.; Yin, Minyang; Liu, Lu; Raghavachari, Krishnan; Li, Liang-shi
err分享
err收藏

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陈刚 (Gang Chen)
H 指数: 157 · 论文数: 1.5K
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John A. Pople
H 指数: 142 · 论文数: 735
H
Henry F. Schaefer
H 指数: 128 · 论文数: 2.2K
R
Robert C. Haddon
H 指数: 122 · 论文数: 839
L
Larry A. Curtiss
H 指数: 115 · 论文数: 652
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